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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Use of multiple tools including lead isotopes to decipher sources of ozone and reactive mercury to urban and rural locations in Nevada, USA

Ambient air particulate matter (< 2.5 μm in diameter) samples were collected on two different filter types in 2014 and 2015 over 24 h periods and analyzed for reactive mercury (gaseous oxidized mercury + particulate bound mercury) concentrations and lead isotopes to determine sources of pollution to three sites in Nevada, USA. Two sites were located on the western edge of Nevada (Reno, urban, 1370 m and Peavine Peak, rural, high elevation, 2515 m); the third location was ~ 485 km east in rural Great Basin National Park, NV (2061 m). Reactive mercury samples were collected on cation exchange membranes simultaneously with lead samples, collected on Teflon membranes. Lead isotopic ratios have previously identified trans-Pacific lead sources based on the 206/207 and 208/207 lead ratios. Influence from trans-Pacific air masses was higher from March to June associated with long-range transport of pollutants. Spring months are well known for increased transport across the Pacific; however, fall months were also influenced by trans-Pacific air masses in this study. Western North American background ozone concentrations have been measured and modeled at 50 to 55 ppbv. Median ozone concentrations at both rural sites in Nevada were within this range. Sources leading to enhancements in ozone of 2 to 18 ppbv above monthly medians in Nevada included emissions from Eurasia, regional urban centers, and global and regional wildfires, resulting in concentrations close to the USA air quality standard. At the high elevation locations, ozone was derived from pollutants being transported in the free troposphere that originate around the globe; however, Eurasia and Asia were dominant sources to the Western USA. Negative correlations between reactive mercury and percent Asian lead, Northern Eurasia and East Asia trajectories indicated reactive mercury concentrations at the two high elevation sites were produced by oxidants from local, regional, and marine boundary layer sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Here, we investigate the negatively charged nitrogen-vacancy center in diamond using periodic density matrix embedding theory (pDMET). To describe the strongly correlated excited states of this system, the complete active space self-consistent field (CASSCF) followed by n-electron valence state second-order perturbation theory (NEVPT2) was used as the impurity solver. Since the NEVPT2-DMET energies show a linear dependence on the inverse of the size of the embedding subspace, we performed an extrapolation of the excitation energies to the nonembedding limit using a linear regression. The extrapolated NEVPT2-DMET first triplet–triplet excitation energy is 2.31 eV and that for the optically inactive singlet–singlet transition is 1.02 eV, both in agreement with the experimentally observed vertical excitation energies of ∼2.18 eV and ∼1.26 eV, respectively. This is the first application of pDMET to a charged periodic system and the first investigation of the NV – defect using NEVPT2 for periodic supercell models.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Plasma-Assisted Surface Nitridation of Proton Intercalatable WO 3 for Efficient Electrocatalytic Ammonia Synthesis

Electrocatalytic nitrogen reduction (eNRR) offers a green pathway for the production of NH 3 from N 2 and H 2 O under ambient conditions. Transition metal oxynitrides (TMO x N y ) are among the most promising catalysts but face challenges in achieving a high yield and faradaic efficiency (FE). This work develops a hybrid WO x N y /WO 3 catalyst with a unique heterogeneous interfacial complexion (HIC) structure. This design enables in situ generation and delivery of highly active hydrogen atoms (H*) in acidic electrolytes, promoting nitrogen hydrogenation and the formation of nitrogen vacancies (Nv) on the WO x N y surface. This significantly enhances the selectivity of eNRR for NH 3 synthesis while suppressing the hydrogen evolution reaction (HER). A simple two-step fabrication process─microwave hydrothermal growth followed by plasma-assisted surface nitridation─was developed to fabricate the designed catalyst electrode, achieving an NH 3 yield of 3.2 × 10 –10 mol·cm –2 ·s –1 with 40.1% FE, outperforming most TMN/TMO x N y electrocatalysts. Multiple control experiments confirm that the eNRR follows an HIC-enhanced Mars–van Krevelen (MvK) mechanism.

Catalysts↗
DOE OSTI2026

Magic Diamond: Covalent Bond Formation of Melamine and Other Amines on Nanodiamond Surfaces

High-temperature, high-pressure (HPHT) nanodiamond (ND) hosts nitrogen-vacancy (NV) centers, solid-state qubits that enable room-temperature quantum sensing by all-optical magnetometry, electrometry, and thermometry. However, the covalent surface functionalization of nanoscale diamond remains largely limited to carboxylate-based chemistries. Amine termination is particularly attractive because theoretical studies predict suppression of midgap states and extended electron-spin coherence times. Recently, chemical activation of alcohol-terminated NDs to alkyl bromides (ND-Br) using SOBr2 has enabled nucleophilic substitution through a carbocation intermediate, allowing formation of simple amine terminations. Here, we evaluate whether sterically demanding amines can form covalent diamond−nitrogen bonds on ND-Br surfaces. ND-Br was reacted with branched, linear, and cyclic amines, including polyethylenimine, diethylenetriamine, and melamine. X-ray spectroscopies were used to confirm successful and to probe the resulting electronic structure at the diamond−amine interface. These results expand the chemical toolbox for tuning diamond surface dipoles and electron affinity, providing new pathways for engineering nanodiamond surfaces for quantum sensing and photocatalysis applications.

Amines↗
DOE OSTI2025

Electron Sextets as Optically Addressable Molecular Qubits: Triplet Carbenes

There is a growing demand in quantum information science and sensing for electron spin purification and readout via a spin-optical interface. This technique, known as optically detected magnetic resonance (ODMR), has been applied to diamond-NV centers and transition-metal complexes. Metal-free counterparts of these optically addressable spin qubits promise to be cheaper, more sustainable color centers with prolonged polarization lifetimes. However, progress has been hindered by the low ODMR signals of carbon-based π-diradicals, partly due to the lack of a ground singlet-to-triplet intersystem crossing (ISC). In this work, we propose exploring organic systems that are even more electron-deficient: electron sextets. Using triplet carbenes as an example, we illustrate how the ground singlet-triplet gap can be widened beyond thermal energy with the associated singlet-to-triplet ISC made available by vibronic effects. Through careful molecular engineering, this ISC can occur at a rate similar to and with an opposite spin selectivity from the excited-state ISC well-established in π-diradicals, unlocking a new ODMR pathway with potential signal gains. Persistent triplet carbenes are a renascent field, with multiple stable molecules being isolated in the past five years. To motivate further development of its emissive properties, we illustrate our design in three realistic carbene candidates that incorporate existing strategies for carbene stabilization. Furthermore, we believe that a new realm of quantum materials can be uncovered by expanding our scope toward stable electron sextets.

Carbene compounds↗
DOE OSTI2016

Accelerated quantum control using superadiabatic dynamics in a solid-state lambda system

Adiabatic evolutions find widespread utility in applications to quantum state engineering1 , geometric quantum computation2 , and quantum simulation3 . Although offering desirable robustness to experimental imperfections, adiabatic techniques are susceptible to decoherence during their long operation time. A recent strategy termed ‘shortcuts to adiabaticity’ 4–10 (STA) aims to circumvent this trade-off by designing fast dynamics to reproduce the results of infinitely slow, adiabatic processes. Here, as a realization of this strategy, we implement ‘superadiabatic’ transitionless driving11 (SATD) to speed up stimulated Raman adiabatic passage1,12–15 (STIRAP) in a solid-state lambda (Λ) system. Utilizing optical transitions to a dissipative excited state in the nitrogen vacancy (NV) center in diamond, we demonstrate the accelerated performance of different shortcut trajectories for population transfer and for the transfer and initialization of coherent superpositions. We reveal that SATD protocols exhibit robustness to dissipation and experimental uncertainty, and can be optimized when these effects are present. These results motivate STA as a promising tool for controlling open quantum systems comprising individual or hybrid nanomechanical, superconducting, and photonic elements in the solid state12–17.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Magnetostatic twists in room-temperature skyrmions explored by nitrogen-vacancy center spin texture reconstruction

Abstract Magnetic skyrmions are two-dimensional non-collinear spin textures characterized by an integer topological number. Room-temperature skyrmions were recently found in magnetic multilayer stacks, where their stability was largely attributed to the interfacial Dzyaloshinskii–Moriya interaction. The strength of this interaction and its role in stabilizing the skyrmions is not yet well understood, and imaging of the full spin structure is needed to address this question. Here, we use a nitrogen-vacancy centre in diamond to measure a map of magnetic fields produced by a skyrmion in a magnetic multilayer under ambient conditions. We compute the manifold of candidate spin structures and select the physically meaningful solution. We find a Néel-type skyrmion whose chirality is not left-handed, contrary to preceding reports. We propose skyrmion tube-like structures whose chirality rotates through the film thickness. We show that NV magnetometry, combined with our analysis method, provides a unique tool to investigate this previously inaccessible phenomenon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Intrinsic and induced quantum quenches for enhancing qubit-based quantum noise spectroscopy

Quantum sensing protocols that exploit the dephasing of a probe qubit are powerful and ubiquitous methods for interrogating an unknown environment. They have a variety of applications, ranging from noise mitigation in quantum processors, to the study of correlated electron states. Here, we discuss a simple strategy for enhancing these methods, based on the fact that they often give rise to an inadvertent quench of the probed system: there is an effective sudden change in the environmental Hamiltonian at the start of the sensing protocol. These quenches are extremely sensitive to the initial environmental state, and lead to observable changes in the sensor qubit evolution. We show how these new features give access to environmental response properties. This enables methods for direct measurement of bath temperature, and for detecting non-thermal equilibrium states. We also discuss how to deliberately control and modulate this quench physics, which enables reconstruction of the bath spectral function. Extensions to non-Gaussian quantum baths are also discussed, as is the application of our ideas to a range of sensing platforms (e.g., nitrogen-vacancy (NV) centers in diamond, semiconductor quantum dots, and superconducting circuits).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

High field magnetometry with hyperpolarized nuclear spins

Abstract Quantum sensors have attracted broad interest in the quest towards sub-micronscale NMR spectroscopy. Such sensors predominantly operate at low magnetic fields. Instead, however, for high resolution spectroscopy, the high-field regime is naturally advantageous because it allows high absolute chemical shift discrimination. Here we demonstrate a high-field spin magnetometer constructed from an ensemble of hyperpolarized 13 C nuclear spins in diamond. They are initialized by Nitrogen Vacancy (NV) centers and protected along a transverse Bloch sphere axis for minute-long periods. When exposed to a time-varying (AC) magnetic field, they undergo secondary precessions that carry an imprint of its frequency and amplitude. For quantum sensing at 7T, we demonstrate detection bandwidth up to 7 kHz, a spectral resolution < 100mHz, and single-shot sensitivity of 410pT $$/\sqrt{{{{{{{{\rm{Hz}}}}}}}}}$$ / Hz . This work anticipates opportunities for microscale NMR chemical sensors constructed from hyperpolarized nanodiamonds and suggests applications of dynamic nuclear polarization (DNP) in quantum sensing.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Discovery of atomic clock-like spin defects in simple oxides from first principles

Virtually noiseless due to the scarcity of spinful nuclei in the lattice, simple oxides hold promise as hosts of solid-state spin qubits. However, no suitable spin defect has yet been found in these systems. Using high-throughput first-principles calculations, we predict spin defects in calcium oxide with electronic properties remarkably similar to those of the NV center in diamond. These defects are charged complexes where a dopant atom — Sb, Bi, or I — occupies the volume vacated by adjacent cation and anion vacancies. The predicted zero phonon line shows that the Bi complex emits in the telecommunication range, and the computed many-body energy levels suggest a viable optical cycle required for qubit initialization. Notably, the high-spin nucleus of each dopant strongly couples to the electron spin, leading to many controllable quantum levels and the emergence of atomic clock-like transitions that are well protected from environmental noise. Specifically, the Hanh-echo coherence time increases beyond seconds at the clock-like transition in the defect with 209 Bi. Our results pave the way to designing quantum states with long coherence times in simple oxides, making them attractive platforms for quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamical downfolding for localized quantum states

We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are evaluated using many-body perturbation theory. We outline the strategy on how to take the dynamical effects into account by going beyond the static limit approximation. Further, we introduce an efficient stochastic implementation that enables treating the host environment with a large number of electrons at a minimal computational cost. For a small explicitly correlated subspace, the dynamical effects are critical. We demonstrate the methodology by reproducing optical excitations in the negatively charged NV center defect in diamond, that agree with experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The WISSH quasars project: X. Discovery of a multi-component and highly variable UV ultra-fast outflow in a z = 3.6 quasar

We report on the variability of a multi-component broad absorption line (BAL) system observed in the hyper-luminous quasar J1538+0855 at z = 3.6. Observations from the Sloan Digital Sky Survey (SDSS), Very Large Telescope (VLT), Large Binocular Telescope (LBT), and Subaru telescope taken at five different epochs, spanning 17 yr in the observed frame, are presented. We detect three (A, B, and C) CIV variable troughs exhibiting extreme velocities (~40 000–54 000 km s –1 ) similar to the ultra-fast outflows (UFOs) typically observed in the X-ray spectra. The A component of the BAL UFO (v ufo ~ 0.17c) shows strength variations, while B (v ufo ~ 0.15c) and C (v ufo ~ 0.13c) components show changes both in shape and strength, appearing and disappearing at different epochs. In addition, during the last observation on June 2021, the entire BAL system disappeared. The variability trends observed during the first two epochs (1.30 yr rest frame) in the CIV, SiIV, OVI, and NV absorption spectral regions are the same for B and C troughs, while the A component of the BAL varies independently.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Stabilizing shallow color centers in diamond created by nitrogen delta-doping using SF{sub 6} plasma treatment

Here we report the fabrication of stable, shallow (<5 nm) nitrogen-vacancy (NV) centers in diamond by nitrogen delta doping at the last stage of the chemical vapor deposition growth process. The NVs are stabilized after treating the diamond in SF{sub 6} plasma, otherwise the color centers are not observed, suggesting a strong influence from the surface. X-ray photoelectron spectroscopy measurements show the presence of only fluorine atoms on the surface, in contrast to previous studies, indicating very good surface coverage. We managed to detect hydrogen nuclear magnetic resonance signal from protons in the immersion oil, revealing a depth of the NVs of about 5 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Nitrogen termination of single crystal (100) diamond surface by radio frequency N{sub 2} plasma process: An in-situ x-ray photoemission spectroscopy and secondary electron emission studies

In this letter, we report the electronic and chemical properties of nitrogen terminated (N-terminated) single crystal (100) diamond surface, which is a promising candidate for shallow NV{sup −} centers. N-termination is realized by an indirect RF nitrogen plasma process without inducing a large density of surface defects. Thermal stability and electronic property of N-terminated diamond surface are systematically investigated under well-controlled conditions by in-situ x-ray photoelectron spectroscopy and secondary electron emission. An increase in the low energy cut-off of the secondary electron energy distribution curve (EDC), with respect to a bare diamond surface, indicates a positive electron affinity of the N-terminated diamond. Exposure to atomic hydrogen results in reorganization of N-terminated diamond to H-terminated diamond, which exhibited a negative electron affinity surface. The change in intensity and spectral features of the secondary electron EDC of the N-terminated diamond is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Low magnetic damping and large negative anisotropic magnetoresistance in half-metallic Co 2-x Mn 1+x Si Heusler alloy films grown by molecular beam epitaxy

Co 2-x Mn 1+x Si films with various composition x were epitaxially grown using molecular beam epitaxy (MBE). High crystallinity and atomic ordering in the prepared Co 2-x Mn 1+x Si films were observed, and their magnetic damping and anisotropic magnetoresistance (AMR) effect were systematically investigated. An ultra-low magnetic damping constant of 0.0007 was obtained in the Co 2-x Mn 1+x Si film with a valence electron number (NV) of about 29.0. Additionally, a relatively large negative AMR effect was observed in the Co 2-x Mn 1+x Si films that had a N V of about 29.0. This low damping and the large negative AMR effect indicate that epitaxial Co 2-x Mn 1+x Si films with high atomic ordering grown by MBE possess a high-spin polarization. Half-metals have potential for enhancing the performance of various kinds of spintronic devices, such as magnetic sensors and magnetic random access memory (MRAM) devices, because the conduction electrons are completely spin-polarized due to the Fermi level (EF) being in the energy gap of one of the spin channels. Among the half-metals, Co-based Heusler alloys are expected to show half-metallic properties at room temperature due to their high Curie temperature. In the past decade, high tunnel magnetoresistance (TMR) and current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) have been experimentally demonstrated using Co-based Heusler alloy electrodes. Furthermore, further improvement of their half-metallic properties is required to obtain improved performance in magnetic tunnel junctions (MTJs) and CPP-GMR devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Anti-symmetric plasma moment equations with symbiotic discrete counterparts

We construct a set of fluid moment equations with inherent consistency and numerical stability, conceived by exploiting the anti-symmetric nature of the plasma flow operator. The obtained equations can be interpreted as an alternative to the traditional Eulerian and Lagrangian representations - one in which plasma flows generate in infinitesimal rotations of generalized fluid moments $\sqrt{n}$, $\sqrt{nv}$, $\sqrt{p}$. The resulting model has a discrete analog, with positivity preservation, and exact mass, momentum, and energy conservation. This property is illustrated in simulations of seeded blob propagation, where we verify numerical conservation to machine accuracy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

How carbon vacancies can affect the properties of group IV color centers in diamond: A study of thermodynamics and kinetics

Recently, there has been much interest in using Group IV elements from the periodic table to fabricate and study XV color centers in diamond, where X=Si, Ge, Sn, or Pb and V is a carbon vacancy. These Group IV color centers have a number of interesting spin and optical properties, which could potentially make them better candidates than NV− centers for important applications in quantum computing and quantum information processing. Unfortunately, the very same ion implantation process that is required to create these XV color centers in diamond necessarily also produces many carbon vacancies (VC), which can form complexes with these color centers (VC−XV) that can dramatically affect the properties of the isolated XV color centers. The main focus of this work is to use density-functional theory to study the thermodynamics and kinetics of the formation of these VC−XV complexes and to suggest experimental ways to impede this process such as varying the Fermi level of the host diamond material through chemical doping or applying an external electrical bias. We also include a discussion of how the simple presence of many VC can negatively impact the spin coherence times (T2) of Group IV color centers through the presence of acoustic phonons.

Kuate Defo, Rodrick↗
DOE OSTI2021

Magnetic field sensors for detection of trapped flux in superconducting radio frequency cavities

Superconducting radio-frequency (SRF) cavities are fundamental building block of modern particle accelerators. They operate at liquid helium temperatures 2-4 K to achieve very high quality factors 1e10-1e11. Trapping of magnetic flux within the superconductor is a significant contribution to the residual RF losses which limit the achievable quality factor. Suitable diagnostic tools are in high demand to understand the mechanisms of flux trapping in technical superconductors and the fundamental components of such diagnostic tool are magnetic field sensors. We have studied the performance of commercially available Hall probes, anisotropic magnetoresistive sensors and flux-gate magnetometers with respect to their sensitivity and capability to detect localized, low magnetic flux amplitudes, of the order of few tens of magnetic flux quantum at liquid helium temperature. Although Hall probes have the lowest magnetic field sensitivity (~96$ nV$/microT at 2 K), their physical dimensions are such that they have the ability to detect the lowest number of trapped vortices among the three type of sensors. Hall probes and anisotropic magnetoresistive sensors have been selected to be used in a setup to map regions of trapped flux on the surface of a single-cell SRF cavity.

47 OTHER INSTRUMENTATION↗